Compound Detail
CHEMBL365482
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CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N32)cc1
Basic Information
| ChEMBL ID | CHEMBL365482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUEQSCZGJIMBFG-PCCBWWKXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.37
ALogP
5
HBA
0
HBD
104.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Ki 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.22 | 6.27 | 60.0 | 2 |
| Androgen receptor CHEMBL1871 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 60.0 | nM | 7.22 | In vitro antagonistic activity against androgen receptor of MDA-453 cells | 15546739 |
| Androgen receptor | Ki | = | 70.0 | nM | 7.16 | Displacement of [3H]DHT from androgen receptor of human MDA-453 cells | 15546739 |
| Androgen receptor | IC50 | = | 4750.0 | nM | 5.32 | In vitro antagonistic activity against mutant androgen receptor of LNCap cells | 15546739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546739 | 10.1016/j.bmcl.2004.09.049 | Androgen receptor | 3 |
Data from ChEMBL 36 via Core Engine